6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

C29H26N2O3 — CID 4129003

IUPAC6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CCC2C(=O)N(Nc3ccc(C)cc3)C(=O)C2(c2ccccc2)C1c1ccccc1O
InChIInChI=1S/C29H26N2O3/c1-3-20-15-18-24-27(33)31(30-22-16-13-19(2)14-17-22)28(34)29(24,21-9-5-4-6-10-21)26(20)23-11-7-8-12-25(23)32/h3-17,24,26,30,32H,1,18H2,2H3
InChIKeyFBTIALHXQHIFLJ-UHFFFAOYSA-N
MW450.54 g/mol
LogP5.25
Rot. Bonds5

About 6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione

6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 4129003) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID4129003
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC Name6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CCC2C(=O)N(Nc3ccc(C)cc3)C(=O)C2(c2ccccc2)C1c1ccccc1O
InChIInChI=1S/C29H26N2O3/c1-3-20-15-18-24-27(33)31(30-22-16-13-19(2)14-17-22)28(34)29(24,21-9-5-4-6-10-21)26(20)23-11-7-8-12-25(23)32/h3-17,24,26,30,32H,1,18H2,2H3
InChIKeyFBTIALHXQHIFLJ-UHFFFAOYSA-N
XLogP5.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-ethenyl-7-[2-(2-hydroxyethoxy)phenyl]-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4589361
7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxy-3-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4108018
2-ethyl-6-(2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 3482094
(3aR,7R,7aS)-7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637219
7a-(4-chlorophenyl)-6-ethenyl-2-(4-fluoroanilino)-7-(2-hydroxynaphthalen-1-yl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 4672973
(3aS,6R,6aS,9aR,10aS,10bR)-2-(4-benzoylphenyl)-6-(2-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651167
(3aS,6R,6aS,9aR,10aS,10bR)-6-(2-hydroxy-3-methoxyphenyl)-2-methyl-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651298
(3aS,6R,6aS,9aR,10aS,10bR)-2-hydroxy-6-(2-hydroxy-3-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6651313
6-(2-hydroxy-3-methylphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5099527
6-(4-hydroxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5054878
2-(4-ethenylphenyl)-6-(2-hydroxy-4-methoxyphenyl)-8-(4-methylanilino)-6a-phenyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 5109825
(3aR,7R,7aS)-7-(5-chloro-2-hydroxyphenyl)-2-(2,4-dichloroanilino)-6-ethenyl-7a-(4-methoxyphenyl)-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637314

Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 4129003) is 6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CCC2C(=O)N(Nc3ccc(C)cc3)C(=O)C2(c2ccccc2)C1c1ccccc1O.
What is the InChIKey of 6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is FBTIALHXQHIFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-3-20-15-18-24-27(33)31(30-22-16-13-19(2)14-17-22)28(34)29(24,21-9-5-4-6-10-21)26(20)23-11-7-8-12-25(23)32/h3-17,24,26,30,32H,1,18H2,2H3.
What are the key properties of 6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione?
6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 450.54 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-7-(2-hydroxyphenyl)-2-(4-methylanilino)-7a-phenyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 4129003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).